FL8
  Mrv0541 02231215462D          

 22 24  0  0  0  0            999 V2000
   -1.7062   -2.5920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.1170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    1.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01838

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OC2=CC=C(O)C=C2C1=O)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

> <INCHI_KEY>
GKDYOXMZSXVKPP-UHFFFAOYSA-N

> <FORMULA>
C16H10Br2O4

> <MOLECULAR_WEIGHT>
426.056

> <EXACT_MASS>
423.894584102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9151944787237366

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72356964569805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.2933101953333335

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.127617586386384

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.006791707528239

> <JCHEM_PKA_STRONGEST_BASIC>
-5.354883059158754

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
90.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01838

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone

$$$$